3-[(3-chlorophenyl)methyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 622090
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)C1ON=C(C1)Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CC1=NOC(C1)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C18H21ClN4O2/c1-12-14(11-23(3)20-12)10-22(2)18(24)17-9-16(21-25-17)8-13-5-4-6-15(19)7-13/h4-7,11,17H,8-10H2,1-3H3
• InChIKey: JAIBHMJRROQMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-chlorobenzyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.36894
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4817727
• LogD (pH = 7.4): 2.4844646
• Log P: 2.484499
• 摩尔折射率: 107.7188 cm^3
• 极化性: 36.933537 Å^3
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.6
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 5